methyl 4-(butylamino)-4-oxobutanoate

C9H17NO3 — CID 15207831

IUPACmethyl 4-(butylamino)-4-oxobutanoate
SMILESCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C9H17NO3/c1-3-4-7-10-8(11)5-6-9(12)13-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyRMDGZWYDWSLLQY-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.86
Rot. Bonds6

About methyl 4-(butylamino)-4-oxobutanoate

methyl 4-(butylamino)-4-oxobutanoate (PubChem CID 15207831) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 4-(butylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(butylamino)-4-oxobutanoate
PubChem CID15207831
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 4-(butylamino)-4-oxobutanoate
SMILESCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C9H17NO3/c1-3-4-7-10-8(11)5-6-9(12)13-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyRMDGZWYDWSLLQY-UHFFFAOYSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(butylamino)-4-oxobutanoate (CID 15207831) is methyl 4-(butylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(butylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(butylamino)-4-oxobutanoate is CCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(butylamino)-4-oxobutanoate?
The InChIKey is RMDGZWYDWSLLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-7-10-8(11)5-6-9(12)13-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of methyl 4-(butylamino)-4-oxobutanoate?
methyl 4-(butylamino)-4-oxobutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylamino)-4-oxobutanoate is sourced from PubChem (CID 15207831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).